ErSCl - Pmmn¶
1. Structure Summary¶
Last Updated |
2022-12-09 |
Crystal Prototype |
ABC |
Crystal System |
Rectangular |
Lattice Constant a (Å) |
3.946 |
Lattice Constant b (Å) |
5.329 |
Space Group |
Pmmn |
Formation Energy (eV/f.u.) |
-6.5388 |
2. Mechanical Properties (PBE)¶
2.1 Stiffness Tensors¶
Cij (N/m) |
xx |
yy |
zz |
xx |
62.172 |
6.814 |
0.000 |
yy |
6.814 |
103.813 |
0.000 |
zz |
0.000 |
0.000 |
22.543 |
2.2 Compliance Tensors¶
Sij (m/N) |
xx |
yy |
zz |
xx |
0.016201 |
-0.001063 |
0.000000 |
yy |
-0.001063 |
0.009703 |
0.000000 |
zz |
0.000000 |
0.000000 |
0.044360 |
2.3 Orientation-Dependent Mechanical Properties¶
2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
56.560 |
103.066 |
1.822 |
Shear Modulus (N/m) |
22.543 |
35.676 |
1.583 |
Poisson’s Ratio |
0.066 |
0.307 |
4.681 |
2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶
Mechanical Properties |
Min |
Max |
Anisotropy |
Young’s Modulus (N/m) |
44.903 |
42.058 |
1.822 |
Shear Modulus (N/m) |
30.316 |
27.628 |
1.583 |
3. Fundmental Electronic Properties¶
Band Character |
Direct |
Band Gap (PBE, eV) |
2.6707 |
Band Gap (HSE, eV) |
4.0810 |
Ionization Energy (HSE, eV) |
-7.540 |
Electron Affinity (HSE, eV) |
-3.459 |
Effective Mass of Electron Max. (m0) |
1.755 |
Effective Mass of Electron Min. (m0) |
0.356 |
Effective Mass of Hole Max. (m0) |
26.306 |
Effective Mass of Hole Min. (m0) |
1.337 |
Location of Valence Band Maximum |
[0.000000, 0.000000] |
Location of Conduction Band Minimum |
[0.000000, 0.000000] |
3.1 Global Band Structure (PBE)¶
3.2 Band Structure and Density of States (PBE)¶
3.4 Orientation-Dependent effective Masses (PBE)¶
4. Optical Spectrums (HSE)¶
5. Phonon Spectrum and Density of States (PBE)¶
References¶
Note
For more details of this database, please refer to the following reference.
[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).
License¶
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.